dyotropic protonated O, ion pair reactant , Def2-SVPD
DOI: 10.14469/hpc/3173 Metadata
Created: 2017-10-10 17:51
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 476KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H24O3S.ClH.2H2O/c1-10(16-17(3,14)15)12-8-7-11-6-4-5-9-13(11,12)2;;;/h10-12H,4-9H2,1-3H3;1H;2*1H2/t10-,11-,12-,13+;;;/m1.../s1 |
| inchikey | GCWYLOOHOHAETC-IXIVYSSISA-N |